10935815
  -OEChem-10012102493D

 52 52  0     1  0  0  0  0  0999 V2000
   -4.6578    1.4883   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407   -1.0937   -0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    0.0142   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -0.0156    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    0.3878    0.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2834    1.3042   -0.3231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5723   -0.9664   -0.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7257    2.3722    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -2.1117    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    1.9893    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -2.7127    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -2.3838   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -2.0278    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.6931   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.3046    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -1.0080   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    2.1152    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.6368    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.6550   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -0.4111   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    4.1634   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462   -0.1240    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.4674    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.9632   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.0573   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    2.6993    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    3.2594   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -2.4589    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    1.5873    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -0.3825   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -3.5332    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -1.5698   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -3.2631   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -2.8669    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -1.1717    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -2.5590   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -0.8666   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.4260    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.1214    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -0.1890   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -1.8879   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.8285    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -1.4363    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    0.2665    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    2.1773   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    2.3944   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    0.4386   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627   -1.3071   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    4.6824   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    4.5299   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    4.4437    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462    0.2060   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 17  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10935815

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
52
117
36
33
68
49
8
116
97
87
64
54
42
69
74
9
53
51
79
3
48
63
70
86
95
15
94
18
27
111
72
43
45
19
115
60
28
99
91
25
24
6
2
106
11
57
85
56
71
59
10
113
7
5
46
21
17
103
12
109
23
61
50
105
107
77
90
66
114
30
20
39
58
104
78
101
112
40
96
100
38
62
73
65
16
102
32
41
44
98
80
88
4
29
92
67
13
31
14
76
84
108
82
47
83
75
26
89
22
110
34
35
81
55
93

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.3
10 -0.29
11 -0.29
12 0.14
17 -0.29
19 0.14
2 -0.68
20 0.06
22 0.66
23 0.1
24 0.1
28 0.15
29 0.15
3 -0.65
30 0.4
31 0.15
4 -0.57
42 0.15
5 -0.05
52 0.5
6 -0.05
7 0.51
8 0.23
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 22 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A6DE0700000001

> <PUBCHEM_MMFF94_ENERGY>
12.2401

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18337391540170367260
10454371 7 18342750615657974388
10730089 173 18411702080203703190
11135609 187 17976533915621521285
12838862 33 18337940200541254585
13402501 40 18272647956734358218
13403585 85 18412261766018928842
14765038 42 18057339296824887177
14931854 50 18336538336069061695
17492 54 18263068947631084805
18336668 15 18113904878884668861
20721686 56 18193555786418762539
20765182 40 18411411800559886330
20765182 5 18340493261628856657
21236236 1 18342461417813061618
23557571 272 18343311366229573878
23559900 14 18269828864692908665
373842 8 18267021837920305272
4280585 95 18335413582222232337
445580 37 18337403694849070846
59567204 34 18410576188548938260

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
15.76
4.02
0.98
30.38
3.16
0.12
-4.6
-1.87
-3.83
0.02
0.17
0.2
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.067

> <PUBCHEM_SHAPE_VOLUME>
262.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$